GENERAL INFO

Title: 000180832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 F 5 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2270.56700990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0310 -0.1623 0.3504 9.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6081 -178.2104 -177.4855 17.8295 8.2760 -0.5795

JOB |

Energies

Energy Value Units
SCF Done: -2270.56702410 Eh
Zero-point correction 0.263913 Eh
Thermal correction to Energy 0.290685 Eh
Thermal correction to Enthalpy 0.291629 Eh
Thermal correction to Gibbs Free Energy 0.201701 Eh
Sum of electronic and zero-point Energies -2270.303111 Eh
Sum of electronic and thermal Energies -2270.276339 Eh
Sum of electronic and thermal Enthalpies -2270.275395 Eh
Sum of electronic and thermal Free Energies -2270.365323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0364 -0.2335 -0.0783 9.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6913 -178.8750 -177.5522 -15.6745 2.5310 0.9247

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